N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide

C₄₃H₃₁BrF₂N₁₂O₄S — CID 157312761

About N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide

N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide (PubChem CID 157312761) has the molecular formula C₄₃H₃₁BrF₂N₁₂O₄S and a molecular weight of 929.77 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
• PubChem CID: 157312761
• Molecular Formula: C₄₃H₃₁BrF₂N₁₂O₄S
• Molecular Weight: 929.77 g/mol
• Exact Mass: 928.15
• IUPAC Name: N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
• SMILES: CS(=O)(=O)c1cc([C@H](CC#N)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.N#CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(Br)c1
• InChI: InChI=1S/C22H17FN6O3S.C21H14BrFN6O/c1-33(31,32)21-10-14(7-9-26-21)19(6-8-24)28-22(30)18-11-25-13-20-17(18)12-27-29(20)16-4-2-15(23)3-5-16;22-20-9-13(6-8-26-20)18(5-7-24)28-21(30)17-10-25-12-19-16(17)11-27-29(19)15-3-1-14(23)2-4-15/h2-5,7,9-13,19H,6H2,1H3,(H,28,30);1-4,6,8-12,18H,5H2,(H,28,30)/t19-;18-/m00/s1
• InChIKey: BDFRHINGQAULLH-ZXNOKPTOSA-N
• XLogP: 6.84
• TPSA: 227.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.77
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide?

The IUPAC name of N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide (CID 157312761) is N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide is CS(=O)(=O)c1cc([C@H](CC#N)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.N#CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(Br)c1.

What is the InChIKey of N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide?

The InChIKey is BDFRHINGQAULLH-ZXNOKPTOSA-N. The full InChI is InChI=1S/C22H17FN6O3S.C21H14BrFN6O/c1-33(31,32)21-10-14(7-9-26-21)19(6-8-24)28-22(30)18-11-25-13-20-17(18)12-27-29(20)16-4-2-15(23)3-5-16;22-20-9-13(6-8-26-20)18(5-7-24)28-21(30)17-10-25-12-19-16(17)11-27-29(19)15-3-1-14(23)2-4-15/h2-5,7,9-13,19H,6H2,1H3,(H,28,30);1-4,6,8-12,18H,5H2,(H,28,30)/t19-;18-/m00/s1.

What are the key properties of N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide?

N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide has a molecular weight of 929.77 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2-bromo-4-pyridinyl)-2-cyanoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide;N-[(1S)-2-cyano-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide is sourced from PubChem (CID 157312761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157312761 — identifiers, structure, computed properties (public domain)

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